5-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 358170
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)c2cc(=O)[nH][nH]2)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C20H24N4O3/c1-27-14-4-2-12(3-5-14)15-11-24(20(26)16-10-17(25)22-21-16)18-13-6-8-23(9-7-13)19(15)18/h2-5,10,13,15,18-19H,6-9,11H2,1H3,(H2,21,22,25)/t15-,18+,19+/m0/s1
• InChIKey: VHHMTTQLUFIVJX-KFKAGJAMSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,2-dihydropyrazol-3-one
• 别名: 5-{[(3R*,3aR*,7aR*)-3-(4-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 4.9384255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4789296
• LogD (pH = 7.4): -1.3011949
• Log P: -1.3452445
• 摩尔折射率: 112.074 cm^3
• 极化性: 38.72685 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.87
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 3